2-Anilinomethylene-3-oxobutanenitrile: an X-ray and density functional theory study
Artikel i vetenskaplig tidskrift, 2006

Molecules of the title compound, C11H10N2O, are effectively planar. In the crystal structure, they are stabilized primarily by electrostatic interactions, as the dipole moment of the molecule is 4.56 D. In addition, the molecules are linked by weak C-H...N and C-H...O hydrogen bonds. An analysis of bonding conditions in the molecule was carried out using natural bond orbital (NBO) formalism.

DFT

X-ray structure determination

NBO

Författare

Vratislav Langer

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Eva Scholtzova

Slovak Academy of Sciences

Pavel Mach

Univerzita Komenskeho v Bratislave

Tomas Solcan

Slovak University of Technology in Bratislava

Lubomir Smrcok

Slovak Academy of Sciences

Acta Crystallographica Section C: Crystal Structure Communications

0108-2701 (ISSN) 1600-5759 (eISSN)

Vol. C62 o554-o546

Ämneskategorier

Annan kemi

Teoretisk kemi

DOI

10.1107/S0108270106025571